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AlZnH6Pt

Alexandria ALEX

Alex-ID: agm007663775 · Space group: P1 (#1)

Basic Information

Formula
AlZnH6Pt
Alex-ID
agm007663775
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.70
ų
Cell a
4.4865
Å
Cell b
5.3638
Å
Cell c
4.4413
Å
α angle
91.32
°
β angle
79.43
°
γ angle
81.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZnH6Pt
Al
1.00 · 11.1%
Zn
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2461
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-30.5272
eV
Raw total energy
-30.5272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_302_spg1

Decomposition

AlPt ZnH2 H2

Computed at

2024-02-08 18:39:43

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007663775).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007663775
data_agm007663775
_cell_length_a     4.48646
_cell_length_b     5.36377
_cell_length_c     4.44131
_cell_angle_alpha  91.31638
_cell_angle_beta   79.43439
_cell_angle_gamma  81.24383
_cell_volume       103.69797
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Al1 Al 0.10712 0.62456 0.77449 1.00000
  Zn1 Zn 0.06463 0.07644 0.91794 1.00000
  H1 H 0.20071 0.39468 0.06163 1.00000
  H2 H 0.50069 0.52019 0.59719 1.00000
  H3 H 0.90109 0.75214 0.45960 1.00000
  H4 H 0.66864 0.64033 0.07801 1.00000
  H5 H 0.00813 0.29421 0.58157 1.00000
  H6 H 0.70738 0.22345 0.20360 1.00000
  Pt1 Pt 0.84166 0.47391 0.32620 1.00000
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